rubiarbonol F
PubChem CID: 21582935
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| Compound Synonyms | rubiarbonol F, CHEBI:69524, CHEMBL469280, KJXUHHARWYEHNL-ZEUDKGLNSA-, Q27137864, (1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-1,6,9,10-tetrol, (1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9,10-tetrol, InChI=1/C30H50O5/c1-16(2)18-12-20(33)24-29(7)9-8-17-23(28(29,6)10-11-30(18,24)15-31)19(32)13-22-26(3,4)25(35)21(34)14-27(17,22)5/h8,16,18-25,31-35H,9-15H2,1-7H3/t18-,19-,20+,21+,22-,23-,24+,25-,27+,28-,29+,30+/m0/s1 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 897.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9,10-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C30H50O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KJXUHHARWYEHNL-ZEUDKGLNSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.296 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.933 |
| Compound Name | rubiarbonol F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 490.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.232695000000002 |
| Inchi | InChI=1S/C30H50O5/c1-16(2)18-12-20(33)24-29(7)9-8-17-23(28(29,6)10-11-30(18,24)15-31)19(32)13-22-26(3,4)25(35)21(34)14-27(17,22)5/h8,16,18-25,31-35H,9-15H2,1-7H3/t18-,19-,20+,21+,22-,23-,24+,25-,27+,28-,29+,30+/m0/s1 |
| Smiles | CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)O)C)C)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Amentotaxus Yunnanensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Combretum Yunnanensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Gaultheria Yunnanensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Yunnanensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Michelia Yunnanensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Morus Yunnanensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Phlegmariurus Yunnanensis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Pholidota Yunnanensis (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Pinus Yunnanensis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Pleione Yunnanensis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Populus Yunnanensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Rauvolfia Yunnanensis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Rubia Akane (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Rubia Manjith (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Rubia Oncotricha (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Rubia Schumanniana (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Rubia Schumannina (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Rubia Sikkimensis (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Rubia Tetragona (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Rubia Tinctorum (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Rubia Wallichiana (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Salvia Yunnanensis (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Sinodielsia Yunnanensis (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Torreya Fargesii (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Torreya Yunnanensis (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Walsura Yunnanensis (Plant) Rel Props:Reference: